GENERAL INFO

Title: Sulfoxaflor_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353059
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1324.53230642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3947 -10.3486 -2.4264 15.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6415 -123.2920 -111.7157 6.0385 19.2640 -2.4145

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Energies

Energy Value Units
SCF Done: -1324.53230642 Eh
Zero-point correction 0.196882 Eh
Thermal correction to Energy 0.214264 Eh
Thermal correction to Enthalpy 0.215208 Eh
Thermal correction to Gibbs Free Energy 0.150416 Eh
Sum of electronic and zero-point Energies -1324.335425 Eh
Sum of electronic and thermal Energies -1324.318043 Eh
Sum of electronic and thermal Enthalpies -1324.317098 Eh
Sum of electronic and thermal Free Energies -1324.381890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3947 -10.3486 -2.4264 15.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6415 -123.2920 -111.7157 6.0385 19.2640 -2.4145

JOB |

Energies

Energy Value Units
SCF Done: -1324.53230642 Eh

Energy Value Units
HF -1324.5323064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3947 -10.3486 -2.4264 15.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6415 -123.2920 -111.7157 6.0385 19.2640 -2.4145

JOB |

Energies

Energy Value Units
SCF Done: -1324.53230642 Eh

Energy Value Units
HF -1324.5323064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3947 -10.3486 -2.4264 15.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6415 -123.2920 -111.7157 6.0385 19.2640 -2.4145

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1324.63243152 Eh

Energy Value Units
HF -1324.6324315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3348 -10.1142 -2.3907 15.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4380 -122.5706 -110.6623 5.6052 18.7448 -2.6226

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